N'-(4-chloro-2-methoxy-5-methylphenyl)-N-(2-cyanophenyl)propanediamide

C18H16ClN3O3 — CID 108956910

IUPACN'-(4-chloro-2-methoxy-5-methylphenyl)-N-(2-cyanophenyl)propanediamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)CC(=O)Nc1ccccc1C#N
InChIInChI=1S/C18H16ClN3O3/c1-11-7-15(16(25-2)8-13(11)19)22-18(24)9-17(23)21-14-6-4-3-5-12(14)10-20/h3-8H,9H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyMSYXJTKMCXQQAC-UHFFFAOYSA-N
MW357.80 g/mol
LogP3.50
Rot. Bonds5

About N'-(4-chloro-2-methoxy-5-methylphenyl)-N-(2-cyanophenyl)propanediamide

N'-(4-chloro-2-methoxy-5-methylphenyl)-N-(2-cyanophenyl)propanediamide (PubChem CID 108956910) has the molecular formula C18H16ClN3O3 and a molecular weight of 357.80 g/mol. Its IUPAC name is N'-(4-chloro-2-methoxy-5-methylphenyl)-N-(2-cyanophenyl)propanediamide.

Molecular Properties

Compound NameN'-(4-chloro-2-methoxy-5-methylphenyl)-N-(2-cyanophenyl)propanediamide
PubChem CID108956910
Molecular FormulaC18H16ClN3O3
Molecular Weight357.80 g/mol
Exact Mass357.09
IUPAC NameN'-(4-chloro-2-methoxy-5-methylphenyl)-N-(2-cyanophenyl)propanediamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)CC(=O)Nc1ccccc1C#N
InChIInChI=1S/C18H16ClN3O3/c1-11-7-15(16(25-2)8-13(11)19)22-18(24)9-17(23)21-14-6-4-3-5-12(14)10-20/h3-8H,9H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyMSYXJTKMCXQQAC-UHFFFAOYSA-N
XLogP3.50
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.80
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N'-(4-chloro-2-methoxy-5-methylphenyl)-N-(2-cyanophenyl)oxamide
CID 108501670
N-(4-chloro-2,5-dimethoxyphenyl)-2-(2-cyanoanilino)acetamide
CID 109011243
N'-(4-chloro-2-methoxy-5-methylphenyl)-N-phenylpropanediamide
CID 108952893
2-(4-chloro-2-methoxy-5-methylanilino)benzonitrile
CID 28550578
N-(4-chloro-2-methoxy-5-methylphenyl)-N'-(5-chloro-2-methoxyphenyl)propanediamide
CID 108955473
3-amino-N-(4-chloro-2-methoxy-5-methylphenyl)-3-sulfanylidenepropanamide
CID 28942379
N-(4-chloro-2-methoxy-5-methylphenyl)-4-oxo-4-phenylbutanamide
CID 9397958
N'-(2-chloro-4,6-dimethylphenyl)-N-(2-cyanophenyl)propanediamide
CID 108955380
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(methylamino)acetamide
CID 24702273
N'-(4-chloro-2-methoxy-5-methylphenyl)-N-propylpropanediamide
CID 108940764
N-(4-chloro-2-methoxy-5-methylphenyl)-2-phenylsulfanylacetamide
CID 895197
N-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-2-phenylacetamide
CID 17427883

Frequently Asked Questions

What is the IUPAC name of N'-(4-chloro-2-methoxy-5-methylphenyl)-N-(2-cyanophenyl)propanediamide?
The IUPAC name of N'-(4-chloro-2-methoxy-5-methylphenyl)-N-(2-cyanophenyl)propanediamide (CID 108956910) is N'-(4-chloro-2-methoxy-5-methylphenyl)-N-(2-cyanophenyl)propanediamide.
What is the SMILES notation for N'-(4-chloro-2-methoxy-5-methylphenyl)-N-(2-cyanophenyl)propanediamide?
The canonical SMILES for N'-(4-chloro-2-methoxy-5-methylphenyl)-N-(2-cyanophenyl)propanediamide is COc1cc(Cl)c(C)cc1NC(=O)CC(=O)Nc1ccccc1C#N.
What is the InChIKey of N'-(4-chloro-2-methoxy-5-methylphenyl)-N-(2-cyanophenyl)propanediamide?
The InChIKey is MSYXJTKMCXQQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O3/c1-11-7-15(16(25-2)8-13(11)19)22-18(24)9-17(23)21-14-6-4-3-5-12(14)10-20/h3-8H,9H2,1-2H3,(H,21,23)(H,22,24).
What are the key properties of N'-(4-chloro-2-methoxy-5-methylphenyl)-N-(2-cyanophenyl)propanediamide?
N'-(4-chloro-2-methoxy-5-methylphenyl)-N-(2-cyanophenyl)propanediamide has a molecular weight of 357.80 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-chloro-2-methoxy-5-methylphenyl)-N-(2-cyanophenyl)propanediamide is sourced from PubChem (CID 108956910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).